Name: PHENYLGLYOXAL MONOHYDRATE
SKU: 1075-06-5

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Basic Information

Molecular Structure:
CAS No.:	1075-06-5
Name:	PHENYLGLYOXAL MONOHYDRATE
Article Data:	83

Formula:	C₈H₈O₃
Molecular Weight:	152.15
Synonyms:	Acetophenone,2,2-dihydroxy- (7CI,8CI);2,2-Dihydroxy-1-phenylethanone;Benzeneacetaldehyde, a-oxo-, aldehydo-hydrate;NSC249825;Phenylglyoxal hydrate;Phenylglyoxal monohydrate;a,a-Dihydroxyacetophenone;
EINECS:	214-036-1
Density:	1.307 g/cm³
Melting Point:	76-79 °C(lit.)
Boiling Point:	265.1 °C at 760 mmHg
Flash Point:	128.4 °C
Solubility:	Partly miscible with water.
Hazard Symbols:	R22-36/37/38:;
Risk Codes:	Xn:; "> Xn:;
Safety:	22-26-36
PSA:	43.37000
LogP:	1.00390

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Specification

This chemical is called Ethanone,2,2-dihydroxy-1-phenyl-, and its systematic name is 2,2-Dihydroxy-1-phenylethanone. With the molecular formula of C₈H₈O₃, its molecular weight is 152.15. The CAS registry number of the chemical is 1075-06-5.

Other characteristics of Ethanone,2,2-dihydroxy-1-phenyl- can be summarised as followings: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.17; (4)ACD/LogD (pH 7.4): -0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.18; (8)ACD/KOC (pH 7.4): 19.18; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 39.3 cm³; (15)Molar Volume: 116.3 cm³; (16)Polarizability: 15.58×10^-24cm³; (17)Surface Tension: 59.6 dyne/cm; (18)Density: 1.307 g/cm³; (19)Flash Point: 128.4 °C; (20)Enthalpy of Vaporization: 53.14 kJ/mol; (21)Boiling Point: 265.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00469 mmHg at 25°C.

Production method of this chemical: The Ethanone,2,2-dihydroxy-1-phenyl- could be obtained by the reactant of 2-Diazo-1-phenyl-ethanone. This reaction needs the reagent of Dimethyl dioxirane, and the solvent of Acetone. The yield is 100 %. In addition, this reaction should be taken at the ambient temperature.

The Ethanone,2,2-dihydroxy-1-phenyl- could be obtained by the reactant of 2-Diazo-1-phenyl-ethanone

Uses of this chemical: The Ethanone,2,2-dihydroxy-1-phenyl- could react with 3-Hydroxyamino-3-methyl-butan-2-one oxime to obtain the (4-Hydroxy-4,5,5-trimethyl-3-oxy-4,5-dihydro-1H-imidazol-2-yl)-phenyl-methanone. This reaction needs the solvent of Tetrahydrofuran. The yield is 45 %. In addition, this reaction should be taken for 11 days.

The Ethanone,2,2-dihydroxy-1-phenyl- could react with 3-Hydroxyamino-3-methyl-butan-2-one oxime to obtain the (4-Hydroxy-4,5,5-trimethyl-3-oxy-4,5-dihydro-1H-imidazol-2-yl)-phenyl-methanone

You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1ccccc1)C(O)O
2.InChI: InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,8,10-11H
3.InChIKey: NBIBDIKAOBCFJN-UHFFFAOYAR
4.Std. InChI: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,8,10-11H
5.Std. InChIKey: NBIBDIKAOBCFJN-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	500mg/kg (500mg/kg)		Journal of Medicinal and Pharmaceutical Chemistry. Vol. 1, Pg. 365, 1959. Link to PubMed